GENERAL INFO

Title: 000190299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1590.56779197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2348 -0.3442 1.8799 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2486 -122.7411 -120.6448 -1.6632 -0.0925 -5.3426

JOB |

Energies

Energy Value Units
SCF Done: -1590.56776069 Eh
Zero-point correction 0.248262 Eh
Thermal correction to Energy 0.266439 Eh
Thermal correction to Enthalpy 0.267383 Eh
Thermal correction to Gibbs Free Energy 0.200521 Eh
Sum of electronic and zero-point Energies -1590.319498 Eh
Sum of electronic and thermal Energies -1590.301322 Eh
Sum of electronic and thermal Enthalpies -1590.300378 Eh
Sum of electronic and thermal Free Energies -1590.367240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3377 1.7219 0.1118 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7309 -119.6011 -124.3034 0.3350 1.1990 -5.2026

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